1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol

C46H68O5 — CID 118667697

About 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol

1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol (PubChem CID 118667697) has the molecular formula C46H68O5 and a molecular weight of 701.05 g/mol. Its IUPAC name is 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
• PubChem CID: 118667697
• Molecular Formula: C46H68O5
• Molecular Weight: 701.05 g/mol
• Exact Mass: 700.51
• IUPAC Name: 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C46H68O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-37-50-38-43(47)39-51-46(40-27-24-23-25-28-40,41-29-33-44(48-2)34-30-41)42-31-35-45(49-3)36-32-42/h11-12,23-25,27-36,43,47H,4-10,13-22,26,37-39H2,1-3H3/b12-11-
• InChIKey: CEODHNJSTOPOQI-QXMHVHEDSA-N
• XLogP: 11.99
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.05
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol?

The IUPAC name of 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol (CID 118667697) is 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol.

What is the SMILES notation for 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol?

The canonical SMILES for 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol is CCCCCCCC/C=C\CCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol?

The InChIKey is CEODHNJSTOPOQI-QXMHVHEDSA-N. The full InChI is InChI=1S/C46H68O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-37-50-38-43(47)39-51-46(40-27-24-23-25-28-40,41-29-33-44(48-2)34-30-41)42-31-35-45(49-3)36-32-42/h11-12,23-25,27-36,43,47H,4-10,13-22,26,37-39H2,1-3H3/b12-11-.

What are the key properties of 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol?

1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol has a molecular weight of 701.05 g/mol, XLogP of 11.99, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol is sourced from PubChem (CID 118667697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).